Browsing Department of Computational Sciences by Title
Now showing items 1-20 of 54
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1-Hydroxypyrene-based micelle-forming sensors for the visual detection of RDX/TNG/PETN-based bomb plots in water
(Royal Society of Chemistry, 2018)The high-lying LUMO energy levels of common aliphatic nitro-explosives require special approaches for the proper synthetic design of fluorescence chemosensors that are capable to detect ultra-trace amounts of these explosives ... -
3-Cyano-2-azaanthracene-based ‘‘push-pull” fluorophores: A one-step preparation from 5-cyano-1,2,4-triazines and 2,3-dehydronaphthalene, generated in situ
(Elsevier, 2016)A facile one-step approach towards 3-cyano-2-azaanthracenes via the [4+2] cycloaddition reaction between 5-cyano-1,2,4-triazines and 2,3-dehydronaphthalene, generated in situ from commercially available 3-amino-2-naphthoic ... -
Advances in the computational methods to understand protein folding and stability
(Inderscience Publishers, 2022-11-09)Understanding the molecular basis of life is important for advances in fundamental and applied biological research. Numerous and complex biological activities occur simultaneously in all living cells in a controlled manner ... -
Azaanthracenes via Inverse Electron-Demand Diels–Alder Reaction
(THIEME STUTTGART, 2016)Significance: Azaanthracenes are important fluo- Comment: The benzyne derivative is generated in rophores that are used in a number of applications such as metal or pH sensors. In this report the authors describe a new ... -
A bioinformatics approach to solving the puzzle of autoimmune diseases
(Inderscience Publishers, 2022-12-13)Autoimmune diseases are conditions in which the body attacks its own cells. In our study, we have taken eight autoimmune diseases, which are Addison�s disease, Graves� disease, Hashimoto�s thyroiditis, myasthenia gravis, ... -
Caesium carbonate promoted regioselective O-functionalization of 4,6-diphenylpyrimidin-2(1H)-ones under mild conditions and mechanistic insight
(Royal Society of Chemistry, 2023-06-05)A facile one-step catalyst free methodology has been developed for the regioselective functionalization of 4,6-diphenylpyrimidin-2(1H)-ones under mild conditions. Selectivity towards the O-regioisomer was achieved by using ... -
Comparative genomic and network analysis of nNOS by using different bioinformatics approaches
(Bentham Science Publishers, 2021-06-17)Introduction: Nitric Oxide (NO) is a diatomic free radical gaseous molecule that is formed from L-arginine through NOS (Nitric oxide synthase) catalyzed reaction. NO controls vascular tone (hence blood pressure), insulin ... -
The Comparative Genomics and Network Analysis of eNOS by Using Different Bioinformatics Approaches
(Bentham Science Publishers, 2023-01-27)Background: Nitric oxide synthase (NOS) is an enzyme that catalyzes the synthesis of nitric oxide (NO) from L-arginine. It has three isoforms-(i) neuronal NOS (nNOS or NOS1), which participates in neural transmission; (ii) ... -
Comparative Review Study of Security of ARAN and AODV Routing Protocols in MANETs
(eSAT Publishing House Private Limited, 2014)Mobile Ad-hoc networks are proposed because there are some areas where it is not possible to set up a network having fixedinfrastructure, like in areas of emergency services, military operations, personal area networks, ... -
Computational identification and experimental validation of anti-filarial lead molecules targeting metal binding/substrate channel residues of Cu/Zn SOD1 from Wuchereria bancrofti
(Taylor and Francis Ltd., 2022-10-28)Lymphatic filariasis (LF) is a neglected mosquito-borne parasitic disease, widely caused by Wuchereria bancrofti (Wb) in tropical and sub-tropical countries. During a blood meal, the filarial nematodes are transmitted to ... -
Confined Water: Structure, Dynamics, and Thermodynamics
(American Chemical Society, 2017)ConspectusUnderstanding the properties of strongly confined water is important for a variety of applications such as fast flow and desalination devices, voltage generation, flow sensing, and nanofluidics. Confined water ... -
Could mycobacterial MelF protein (Rv1936) be used as a potential drug target?
(Future Medicine Ltd., 2018) -
CuO Nanoparticles as a Simple and Efficient Green Catalyst for the Aziridine Ring-Opening: Examination of a Broad Range of Nucleophiles
(Wiley-Blackwell, 2020)It has been observed that CuO nanoparticles act as effective and reusable catalyst for the ring-opening reaction of aziridines with a wide range of nucleophiles such as alcohols, thiols, and indoles. The catalytic activity ... -
Designing specific inhibitors against dihydrofolate reductase of W. bancrofti towards drug discovery for lymphatic filariasis
(Springer, 2022-03-15)Lymphatic filariasis (LF) is one among the leading neglected diseases caused by mosquitoe-borne parasite Wuchereria bancrofti to humans. Though drugs are available for the treatment of LF, all of which are not effective ... -
Development and validation of a robust QSAR model for benzothiazole hydrazone derivatives as Bcl-XL inhibitors
(Bentham Science Publishers B.V., 2018)Background: B-cell Lymphoma Extra Large (Bcl-XL) belongs to B-cell Lymphoma two (Bcl-2) family. Due to its over-expression and anti-apoptotic role in many cancers, it has been proven to be a more biologically relevant ... -
Discovery of plant-based phytochemical�as effective antivirals that target the non-structural protein C of the Nipah virus through computational methods
(Taylor and Francis Ltd., 2023-05-24)Nipah Virus (NiV) belongs to the Paramyxoviridae family and was first identified during an outbreak in Malaysia. Some initial symptoms include mild fever, headache and sore throat, which could escalate to respiratory illness ... -
Discovery of potent inhibitors targeting Glutathione S-transferase of Wuchereria bancrofti: a step toward the development of effective anti-filariasis drugs
(Institute for Ionics, 2023-02-16)Lymphatic filariasis (LF) is one of the major health problems for the human kind in developing countries including India. LF is caused by three major nematodes namely Wuchereria bancrofti, Brugia malayi, and Brugia timori. ... -
Disruptive influence of the host cage C60 on the guest He�H+ bond and bonding in H3+
(Elsevier B.V., 2021-07-13)Although a helium atom prefers to stay at the centre of a fullerene (C60) cage and a proton binds with one of the carbon atoms from inside, DFT(MN15)/cc-pVTZ and DLPNO-MP2/def2-TZVP calculations show that the helium atom ... -
Dysregulated miRNAs in Progression and Pathogenesis of Alzheimer�s Disease
(Springer, 2022-07-22)Alzheimer�s disease (AD) is a progressive degeneration of neurons due to the accumulation of amyloid-? peptide (A?) and hyper-phosphorylation of tau protein in the neuronal milieu leading to increased oxidative stress and ... -
Effect of arsenate substitution on phosphate repository of cell: A computational study
(Royal Society Publishing, 2018)The structural analogy with phosphate derives arsenate into various metabolic processes associated with phosphate inside the organisms. But it is difficult to evaluate the effect of arsenate substitution on the stability ...